咪唑类NO自旋探针的量子化学研究

QUANTUM CHEMISTRY CALCULATIONS OF THE IMIDAZOLE NO SPIN PROBES

用量子化学方法AM1（AustinModel1）研究了一系列有一氧化氮活性的咪唑类氮氧自由基及其反应中间体的几何结构、电子结构、电子自旋密度分布及其相对能量的关系．对这类氮氧自由基的取代基效应和捕捉NO的反应历程进行了理论探讨．

A series of imidazole NO spin probes and their reaction intermediates were studied withAM1 quantum chemistry calculations. The geometrical structure, the electronic structureand the spin distribution were calculated in details. We discussed the effect of the substituenton the characters of the spin probes and the Possible reaction course of spin probes with NOtheoretically.